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NCID-ZINC01640945

 MMsINC code: MMs02283000
Type: Ionized
Formula: C12H18NO5-
SMILES:   O(C(=O)C(NC(=O)\C=C\C(=O)[O-])CC(C)C)CC
InChI:   InChI=1/C12H19NO5/c1-4-18-12(17)9(7-8(2)3)13-10(14)5-6-11(15)16/h5-6,8-9H,4,7H2,1-3H3,(H,13,14)(H,15,16)/p-1/b6-5+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=11.1567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.278 g/mol  logS: -2.82002  SlogP: -0.6135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117293  Sterimol/B1: 2.84909  Sterimol/B2: 2.89919  Sterimol/B3: 4.15525
  Sterimol/B4: 7.36754  Sterimol/L: 15.7225 
 
 Surface and Volume Properties
  Accessible surface: 521.081  Positive charged surface: 315.238  Negative charged surface: 205.843  Volume: 250.125
  Hydrophobic surface: 280.332  Hydrophilic surface: 240.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02282999
NCID-ZINC01640945